>compound Daphnetin_Daphnetin
#instrument UPLC Q-Tof Premier, Waters
>formula C9H6O4
#smiles O=C(C=2)Oc(c(O)1)c(C2)ccc(O)1
#RECORD LC-ESI-QTOF_train_data/PR100937.txt;LC-ESI-QTOF_train_data/PR100473.txt;LC-ESI-QTOF_train_data/PR100936.txt
>charge -1
>ionization [M-H]-
>parentmass 177.01881

>collision 30
65.0409 19.86
67.0195 31.72
75.0245 12.5
77.0402 30.29
79.0195 19.03
92.0261 17.62
93.0344 163.9
105.0338 30.73
121.0286 247.5
132.0205 42.28
149.0239 35.16
177.0188 17.91

>collision 5-60
77.0404 209.8
89.0406 53.67
105.0353 142.7
123.0452 157.1
133.03 406.9
135.0449 68.33
179.0344 854.4

>collision 5-60
93.0357 274.4
105.0356 278.7
121.0301 522.0
133.0304 262.5
149.0251 275.9
177.0188 2589.0

